1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C33H32F3N7O3S — CID 118949730

IUPAC1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H32F3N7O3S/c1-20-21(3-8-29-27(20)13-25(16-37)42(29)18-32(2,44)22-4-6-24(7-5-22)43(45)46)17-41-11-9-23(10-12-41)40-30-28-14-26(15-33(34,35)36)47-31(28)39-19-38-30/h3-8,13-14,19,23,44H,9-12,15,17-18H2,1-2H3,(H,38,39,40)
InChIKeyWJIWJNFSKQFDFX-UHFFFAOYSA-N
MW663.73 g/mol
LogP6.82
Rot. Bonds9

About 1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118949730) has the molecular formula C33H32F3N7O3S and a molecular weight of 663.73 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID118949730
Molecular FormulaC33H32F3N7O3S
Molecular Weight663.73 g/mol
Exact Mass663.22
IUPAC Name1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H32F3N7O3S/c1-20-21(3-8-29-27(20)13-25(16-37)42(29)18-32(2,44)22-4-6-24(7-5-22)43(45)46)17-41-11-9-23(10-12-41)40-30-28-14-26(15-33(34,35)36)47-31(28)39-19-38-30/h3-8,13-14,19,23,44H,9-12,15,17-18H2,1-2H3,(H,38,39,40)
InChIKeyWJIWJNFSKQFDFX-UHFFFAOYSA-N
XLogP6.82
TPSA133.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 118949730) is 1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is WJIWJNFSKQFDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O3S/c1-20-21(3-8-29-27(20)13-25(16-37)42(29)18-32(2,44)22-4-6-24(7-5-22)43(45)46)17-41-11-9-23(10-12-41)40-30-28-14-26(15-33(34,35)36)47-31(28)39-19-38-30/h3-8,13-14,19,23,44H,9-12,15,17-18H2,1-2H3,(H,38,39,40).
What are the key properties of 1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 663.73 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 118949730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).